MMsINC Database Search


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MMsINC code: MMs02309286

Type: Neutral
Formula: C₂₀H₂₈N₂

SMILES:

N(C(CC)C)c1ccc(cc1)-c1ccc(NC(CC)C)cc1

InChI:

InChI=1/C20H28N2/c1-5-15(3)21-19-11-7-17(8-12-19)18-9-13-20(14-10-18)22-16(4)6-2/h7-16,21-22H,5-6H2,1-4H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5637 kcal/mol

Physical Properties
Molecular Weight: 296.458 g/mol	logS: -5.11656	SlogP: 5.7744	Reactive groups: 0

Topological Properties
Globularity: 0.0507331	Sterimol/B1: 2.0207	Sterimol/B2: 3.72899	Sterimol/B3: 4.50712
Sterimol/B4: 5.59717	Sterimol/L: 18.6858

Surface and Volume Properties
Accessible surface: 605.85	Positive charged surface: 392.793	Negative charged surface: 201.342	Volume: 334.5
Hydrophobic surface: 502.183	Hydrophilic surface: 103.667

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.